element(s): ['Ta'] AFLOW prototype label: A_tP22_136_af2i Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.6664', '0.45007688', '0.60433614', '0.93152738', '0.2588458', '0.87856864', '0.53835909'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Ta__MO_568033730744_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0. 0. ] [0.60433614 0.60433614 0. ] [0.93152738 0.2588458 0. ] [0.87856864 0.53835909 0. ]] spacegroup = 136 cell = [[10.6664, 0, 0], [0, 10.6664, 0], [0, 0, 4.8007]] ========================================= Step Time Energy fmax BFGS: 0 16:46:05 -152.653928 0.499466 BFGS: 1 16:46:06 -152.677945 0.477222 BFGS: 2 16:46:06 -152.761193 0.315816 BFGS: 3 16:46:06 -152.766900 0.289134 BFGS: 4 16:46:06 -152.785311 0.220123 BFGS: 5 16:46:06 -152.806904 0.232833 BFGS: 6 16:46:06 -152.827211 0.199117 BFGS: 7 16:46:06 -152.842352 0.239357 BFGS: 8 16:46:06 -152.847700 0.269988 BFGS: 9 16:46:06 -152.852209 0.273659 BFGS: 10 16:46:06 -152.856537 0.261909 BFGS: 11 16:46:06 -152.860527 0.245398 BFGS: 12 16:46:06 -152.865389 0.226838 BFGS: 13 16:46:06 -152.872988 0.201298 BFGS: 14 16:46:06 -152.882663 0.204372 BFGS: 15 16:46:06 -152.892374 0.189025 BFGS: 16 16:46:06 -152.901694 0.155783 BFGS: 17 16:46:06 -152.909752 0.110484 BFGS: 18 16:46:06 -152.915410 0.060038 BFGS: 19 16:46:06 -152.917267 0.042256 BFGS: 20 16:46:06 -152.917706 0.042490 BFGS: 21 16:46:06 -152.918842 0.042835 BFGS: 22 16:46:06 -152.919964 0.038190 BFGS: 23 16:46:07 -152.921395 0.036180 BFGS: 24 16:46:07 -152.922100 0.023586 BFGS: 25 16:46:07 -152.922306 0.016196 BFGS: 26 16:46:07 -152.922375 0.014989 BFGS: 27 16:46:07 -152.922500 0.015054 BFGS: 28 16:46:07 -152.922730 0.016439 BFGS: 29 16:46:07 -152.923034 0.015323 BFGS: 30 16:46:07 -152.923236 0.009226 BFGS: 31 16:46:07 -152.923289 0.008455 BFGS: 32 16:46:07 -152.923297 0.007080 BFGS: 33 16:46:07 -152.923303 0.005684 BFGS: 34 16:46:07 -152.923314 0.002910 BFGS: 35 16:46:07 -152.923324 0.002016 BFGS: 36 16:46:07 -152.923328 0.000645 BFGS: 37 16:46:08 -152.923329 0.000189 BFGS: 38 16:46:08 -152.923329 0.000020 BFGS: 39 16:46:08 -152.923329 0.000001 BFGS: 40 16:46:08 -152.923329 0.000000 BFGS: 41 16:46:08 -152.923329 0.000000 BFGS: 42 16:46:08 -152.923329 0.000000 Minimization converged after 42 steps. Maximum force component: 7.625582233653645e-09 eV/Angstrom Maximum stress component: 3.3252680853957235e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.03032158e-01 6.03032158e-01 0.00000000e+00] [3.96967842e-01 3.96967842e-01 3.79836832e-33] [8.96967842e-01 1.03032158e-01 5.00000000e-01] [1.03032158e-01 8.96967842e-01 5.00000000e-01] [9.30492414e-01 2.58591070e-01 1.74091881e-33] [6.95075856e-02 7.41408930e-01 0.00000000e+00] [2.41408930e-01 4.30492414e-01 5.00000000e-01] [7.58591070e-01 5.69507586e-01 5.00000000e-01] [5.69507586e-01 7.58591070e-01 5.00000000e-01] [4.30492414e-01 2.41408930e-01 5.00000000e-01] [2.58591070e-01 9.30492414e-01 0.00000000e+00] [7.41408930e-01 6.95075856e-02 9.41678812e-33] [8.75521303e-01 5.35632686e-01 0.00000000e+00] [1.24478697e-01 4.64367314e-01 0.00000000e+00] [9.64367314e-01 3.75521303e-01 5.00000000e-01] [3.56326859e-02 6.24478697e-01 5.00000000e-01] [6.24478697e-01 3.56326859e-02 5.00000000e-01] [3.75521303e-01 9.64367314e-01 5.00000000e-01] [5.35632686e-01 8.75521303e-01 0.00000000e+00] [4.64367314e-01 1.24478697e-01 1.58265347e-34]] cellpar = Cell([[10.395886234070392, 7.66842939502279e-36, 4.93884598107603e-32], [1.0034398894558086e-35, 10.395886234070392, -1.2701072174131282e-17], [-2.323964794583304e-32, -5.714587119795564e-18, 4.867597326297762]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.28428557e-10 -3.28428557e-10 4.01261872e-28] [ 3.28428557e-10 3.28428557e-10 -4.01236561e-28] [ 3.28428557e-10 -3.28428557e-10 4.01237498e-28] [-3.28428557e-10 3.28428557e-10 -4.01254372e-28] [ 9.68429516e-11 4.36695756e-09 -5.33529325e-27] [-9.68429516e-11 -4.36695756e-09 5.33529512e-27] [-4.36695756e-09 9.68429516e-11 -1.18324427e-28] [ 4.36695756e-09 -9.68429516e-11 1.18316473e-28] [-9.68429516e-11 4.36695756e-09 -5.33530168e-27] [ 9.68429516e-11 -4.36695756e-09 5.33530262e-27] [ 4.36695756e-09 9.68429516e-11 -1.18316928e-28] [-4.36695756e-09 -9.68429516e-11 1.18318802e-28] [ 7.62558223e-09 -2.63198497e-09 3.21559998e-27] [-7.62558223e-09 2.63198497e-09 -3.21559435e-27] [ 2.63198497e-09 7.62558223e-09 -9.31648134e-27] [-2.63198497e-09 -7.62558223e-09 9.31648696e-27] [-7.62558223e-09 -2.63198497e-09 3.21559130e-27] [ 7.62558223e-09 2.63198497e-09 -3.21560185e-27] [-2.63198497e-09 7.62558223e-09 -9.31648673e-27] [ 2.63198497e-09 -7.62558223e-09 9.31648040e-27]] stress = [-1.08438261e-10 -1.08438261e-10 -3.32526809e-10 -4.69783885e-26 -1.69668034e-43 -1.00252331e-59] energy per atom = -6.951060392085673 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0